copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate

C36H16CuN8O8 — CID 170852029

About copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate

copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate (PubChem CID 170852029) has the molecular formula C36H16CuN8O8 and a molecular weight of 752.12 g/mol. Its IUPAC name is copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate.

Molecular Properties

• Compound Name: copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate
• PubChem CID: 170852029
• Molecular Formula: C36H16CuN8O8
• Molecular Weight: 752.12 g/mol
• Exact Mass: 751.04
• IUPAC Name: copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate
• SMILES: O=C([O-])c1ccc2c3nc4nc(nc5nc(nc6nc([nH]c([n-]3)c2c1)-c1ccc(C(=O)O)cc1-6)-c1ccc(C(=O)O)cc1-5)-c1ccc(C(=O)O)cc1-4.[Cu+2]
• InChI: InChI=1S/C36H18N8O8.Cu/c45-33(46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34(47)48)2-6-18(22)27(38-30)43-32-24-12-16(36(51)52)4-8-20(24)28(40-32)44-31-23-11-15(35(49)50)3-7-19(23)26(39-31)42-29;/h1-12H,(H6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/q;+2/p-2
• InChIKey: FSETZNSVSJCUDZ-UHFFFAOYSA-L
• XLogP: 3.86
• TPSA: 259.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.12
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate?

The IUPAC name of copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate (CID 170852029) is copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate.

What is the SMILES notation for copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate?

The canonical SMILES for copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate is O=C([O-])c1ccc2c3nc4nc(nc5nc(nc6nc([nH]c([n-]3)c2c1)-c1ccc(C(=O)O)cc1-6)-c1ccc(C(=O)O)cc1-5)-c1ccc(C(=O)O)cc1-4.[Cu+2].

What is the InChIKey of copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate?

The InChIKey is FSETZNSVSJCUDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H18N8O8.Cu/c45-33(46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34(47)48)2-6-18(22)27(38-30)43-32-24-12-16(36(51)52)4-8-20(24)28(40-32)44-31-23-11-15(35(49)50)3-7-19(23)26(39-31)42-29;/h1-12H,(H6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/q;+2/p-2.

What are the key properties of copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate?

copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate has a molecular weight of 752.12 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate is sourced from PubChem (CID 170852029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).